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PUBCHEM-ZINC01852999

 MMsINC code: MMs02826827
Type: Neutral
Formula: C14H17N3
SMILES:   [nH]1cc(c2cc(ccc12)C#N)CN(CC)CC
InChI:   InChI=1/C14H17N3/c1-3-17(4-2)10-12-9-16-14-6-5-11(8-15)7-13(12)14/h5-7,9,16H,3-4,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.311 g/mol  logS: -2.55158  SlogP: 3.14778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084047  Sterimol/B1: 3.06651  Sterimol/B2: 3.23261  Sterimol/B3: 3.57911
  Sterimol/B4: 7.20262  Sterimol/L: 12.2525 
 
 Surface and Volume Properties
  Accessible surface: 457.119  Positive charged surface: 290.484  Negative charged surface: 162.368  Volume: 241.625
  Hydrophobic surface: 289.235  Hydrophilic surface: 167.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02826828
PUBCHEM-ZINC01852999